3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile

C14H18N2O2 — CID 115254302

IUPAC3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
SMILESCc1cc2c(cc1NCC(C#N)C(C)C)OCO2
InChIInChI=1S/C14H18N2O2/c1-9(2)11(6-15)7-16-12-5-14-13(4-10(12)3)17-8-18-14/h4-5,9,11,16H,7-8H2,1-3H3
InChIKeyPXZKDEZNCSFQPO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.93
Rot. Bonds4

About 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile

3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile (PubChem CID 115254302) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
PubChem CID115254302
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
SMILESCc1cc2c(cc1NCC(C#N)C(C)C)OCO2
InChIInChI=1S/C14H18N2O2/c1-9(2)11(6-15)7-16-12-5-14-13(4-10(12)3)17-8-18-14/h4-5,9,11,16H,7-8H2,1-3H3
InChIKeyPXZKDEZNCSFQPO-UHFFFAOYSA-N
XLogP2.93
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
CID 115254260
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242026
3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
CID 115251861
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile (CID 115254302) is 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile is Cc1cc2c(cc1NCC(C#N)C(C)C)OCO2.
What is the InChIKey of 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile?
The InChIKey is PXZKDEZNCSFQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)11(6-15)7-16-12-5-14-13(4-10(12)3)17-8-18-14/h4-5,9,11,16H,7-8H2,1-3H3.
What are the key properties of 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile?
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile is sourced from PubChem (CID 115254302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).